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{
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"results": [
{
"id": "mp-1234180",
"created_at": "2022-09-04T14:48:20.961538Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.687685 0.184094 -1.020631\n-1.377660 7.057968 -2.735532\n0.215595 -0.239491 9.902404\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.152956 0.827056 0.066353 Sr\n0.859271 0.179606 0.975833 Sr\n0.456103 0.436683 0.947036 Mg\n0.052464 0.305420 0.610162 Zn\n0.010739 0.681795 0.410928 Zn\n0.634043 0.791160 0.521722 Sn\n0.471785 0.128909 0.488161 Sn\n0.346042 0.424636 0.192093 P\n0.618014 0.569071 0.762042 P\n0.784346 0.978398 0.266906 P\n0.222969 0.019774 0.756275 P\n0.734783 0.597005 0.922593 O\n0.597321 0.433663 0.155028 O\n0.646265 0.751888 0.733964 O\n0.027949 0.140930 0.726945 O\n0.347095 0.496169 0.754940 O\n0.241557 0.858927 0.607663 O\n0.819995 0.173784 0.409237 O\n0.150028 0.945841 0.868861 O\n0.238589 0.231069 0.180215 O\n0.801878 0.003741 0.123663 O\n0.193897 0.475821 0.065991 O\n0.325832 0.582302 0.349819 O\n0.725796 0.409619 0.649428 O\n0.527085 0.887512 0.255891 O\n0.978520 0.859834 0.294072 O\n0.463250 0.161240 0.822927 O\n",
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"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
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"updated_at": "2021-11-28T01:38:59.039000Z",
"spacegroup": 1
},
{
"id": "mp-10798",
"created_at": "2022-09-04T14:48:21.083232Z",
"structure_string": "Hg4 Se4 O12\n1.0\n9.427474 0.000000 0.000000\n0.000000 5.038199 0.000000\n0.000000 0.044731 7.229636\nHg Se O\n4 4 12\ndirect\n0.673529 0.211855 0.036682 Hg\n0.173529 0.788145 0.463318 Hg\n0.326471 0.788145 0.963318 Hg\n0.826471 0.211855 0.536682 Hg\n0.059021 0.247597 0.184619 Se\n0.559021 0.752403 0.315381 Se\n0.940979 0.752403 0.815381 Se\n0.440979 0.247597 0.684619 Se\n0.129838 0.306942 0.398796 O\n0.629838 0.693058 0.101204 O\n0.870162 0.693058 0.601204 O\n0.370162 0.306942 0.898796 O\n0.876543 0.261055 0.239901 O\n0.376543 0.738945 0.260099 O\n0.123457 0.738945 0.760099 O\n0.623457 0.261055 0.739901 O\n0.906008 0.091299 0.826930 O\n0.406008 0.908701 0.673070 O\n0.093992 0.908701 0.173070 O\n0.593992 0.091299 0.326930 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Hg-O-Se",
"density": 6.335738054032366,
"density_atomic": 0.0582428882116538,
"volume": 343.3895641871381,
"volume_molar": 10.339701455250003,
"formula_full": "Hg4 Se4 O12",
"formula_reduced": "HgSeO3",
"formula_anonymous": "ABC3",
"energy": -95.41347533,
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"updated_at": "2021-11-28T01:38:49.088000Z",
"spacegroup": 14
},
{
"id": "mp-1275198",
"created_at": "2022-09-04T14:48:21.120930Z",
"structure_string": "Nb4 Co8 O18\n1.0\n5.215361 0.005322 0.016142\n2.611978 4.526724 0.002257\n0.043982 -0.018484 14.318508\nNb Co O\n4 8 18\ndirect\n0.996791 0.001069 0.641594 Nb\n0.003462 0.001182 0.857517 Nb\n0.002366 0.997243 0.358779 Nb\n0.998030 0.002426 0.142951 Nb\n0.334865 0.334662 0.015371 Co\n0.669215 0.666398 0.984903 Co\n0.666314 0.667498 0.694453 Co\n0.331265 0.334154 0.305451 Co\n0.666296 0.668401 0.487787 Co\n0.332562 0.332868 0.514045 Co\n0.328761 0.336083 0.810393 Co\n0.663056 0.663450 0.188453 Co\n0.711277 0.291043 0.250460 O\n0.996864 0.711033 0.249476 O\n0.290690 0.999216 0.250132 O\n0.288380 0.709361 0.749453 O\n0.001458 0.287691 0.749405 O\n0.705168 0.002600 0.750554 O\n0.342844 0.977590 0.583677 O\n0.678071 0.343100 0.583291 O\n0.977113 0.678251 0.584144 O\n0.322019 0.021361 0.917062 O\n0.025564 0.653692 0.915046 O\n0.659300 0.321979 0.915927 O\n0.658169 0.019720 0.416509 O\n0.323593 0.655134 0.416020 O\n0.021985 0.321245 0.415888 O\n0.679619 0.979781 0.083514 O\n0.978711 0.343233 0.083446 O\n0.346192 0.678537 0.084299 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Co-Nb-O",
"density": 5.559516407881427,
"density_atomic": 0.0888005678359848,
"volume": 337.8356775309161,
"volume_molar": 6.781646679470486,
"formula_full": "Nb4 Co8 O18",
"formula_reduced": "Nb2Co4O9",
"formula_anonymous": "A2B4C9",
"energy": -249.41923359,
"energy_per_atom": -8.313974453,
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"spacegroup": 147
},
{
"id": "mp-504990",
"created_at": "2022-09-04T14:48:21.205149Z",
"structure_string": "Rb4 Ce4 H8 S8 O36\n1.0\n8.908959 0.000000 0.000000\n0.000000 10.288322 0.000000\n0.000000 5.072064 9.337193\nRb Ce H S O\n4 4 8 8 36\ndirect\n0.186520 0.218541 0.306839 Rb\n0.686520 0.781459 0.193161 Rb\n0.813480 0.781459 0.693161 Rb\n0.313480 0.218541 0.806839 Rb\n0.847012 0.263515 0.970523 Ce\n0.347012 0.736485 0.529477 Ce\n0.152988 0.736485 0.029477 Ce\n0.652988 0.263515 0.470523 Ce\n0.519315 0.271326 0.064976 H\n0.019315 0.728674 0.435024 H\n0.480685 0.728674 0.935024 H\n0.980685 0.271326 0.564976 H\n0.534252 0.418249 0.920564 H\n0.034252 0.581751 0.579436 H\n0.465748 0.581751 0.079436 H\n0.965748 0.418249 0.420564 H\n0.817571 0.477405 0.114560 S\n0.317571 0.522595 0.385440 S\n0.182429 0.522595 0.885440 S\n0.682429 0.477405 0.614560 S\n0.869079 0.053514 0.823757 S\n0.369079 0.946486 0.676243 S\n0.130921 0.946486 0.176243 S\n0.630921 0.053514 0.323757 S\n0.895238 0.331924 0.163472 O\n0.395238 0.668076 0.336528 O\n0.104762 0.668076 0.836528 O\n0.604762 0.331924 0.663472 O\n0.754687 0.520354 0.970379 O\n0.254687 0.479646 0.529621 O\n0.245313 0.479646 0.029621 O\n0.745313 0.520354 0.470379 O\n0.923898 0.591510 0.109456 O\n0.423898 0.408490 0.390544 O\n0.076102 0.408490 0.890544 O\n0.576102 0.591510 0.609456 O\n0.696620 0.461480 0.218136 O\n0.196620 0.538520 0.281864 O\n0.303380 0.538520 0.781864 O\n0.803380 0.461480 0.718136 O\n0.974776 0.179697 0.787787 O\n0.474776 0.820303 0.712213 O\n0.025224 0.820303 0.212213 O\n0.525224 0.179697 0.287787 O\n0.760002 0.055126 0.930922 O\n0.260002 0.944874 0.569078 O\n0.239998 0.944874 0.069078 O\n0.739998 0.055126 0.430922 O\n0.949104 0.909025 0.887669 O\n0.449104 0.090975 0.612331 O\n0.050896 0.090975 0.112331 O\n0.550896 0.909025 0.387669 O\n0.790008 0.071428 0.693353 O\n0.290008 0.928572 0.806647 O\n0.209992 0.928572 0.306647 O\n0.709992 0.071428 0.193353 O\n0.552322 0.311438 0.964769 O\n0.052322 0.688562 0.535231 O\n0.447678 0.688562 0.035231 O\n0.947678 0.311438 0.464769 O\n",
"nsites": 60,
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"elements": [
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],
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"density_atomic": 0.07010732654637071,
"volume": 855.8306664327661,
"volume_molar": 8.589887899971208,
"formula_full": "Rb4 Ce4 H8 S8 O36",
"formula_reduced": "RbCeH2S2O9",
"formula_anonymous": "ABC2D2E9",
"energy": -402.03713406,
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"band_gap": 0.0411999999999999,
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"updated_at": "2021-11-28T01:39:29.817000Z",
"spacegroup": 14
},
{
"id": "mp-1046809",
"created_at": "2022-09-04T14:48:21.205837Z",
"structure_string": "Ag8 O12\n1.0\n1.655089 -5.505361 0.000000\n1.655089 5.505361 0.000000\n0.000000 0.000000 15.556947\nAg O\n8 12\ndirect\n0.635955 0.364045 0.048740 Ag\n0.364045 0.635955 0.951260 Ag\n0.635955 0.364045 0.451260 Ag\n0.364045 0.635955 0.548740 Ag\n0.094112 0.905888 0.633005 Ag\n0.905888 0.094112 0.366995 Ag\n0.905888 0.094112 0.133005 Ag\n0.094112 0.905888 0.866995 Ag\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.475316 0.524684 0.846276 O\n0.524684 0.475316 0.153724 O\n0.524684 0.475316 0.346276 O\n0.475316 0.524684 0.653724 O\n0.713159 0.286841 0.922946 O\n0.286841 0.713159 0.077054 O\n0.286841 0.713159 0.422946 O\n0.713159 0.286841 0.577054 O\n0.179631 0.820369 0.750000 O\n0.820369 0.179631 0.250000 O\n",
"nsites": 20,
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"formula_full": "Ag8 O12",
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{
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"created_at": "2022-09-04T14:48:26.420085Z",
"structure_string": "Li1 Zn2 Rh1\n1.0\n0.000000 3.028461 3.028461\n3.028461 0.000000 3.028461\n3.028461 3.028461 0.000000\nLi Zn Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Rh\n",
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"spacegroup": 225
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{
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"created_at": "2022-09-04T14:48:20.975453Z",
"structure_string": "Pr7 Fe1 I12\n1.0\n5.943402 -8.071303 0.000000\n5.943402 8.071303 0.000000\n-5.017650 0.000000 8.677163\nPr Fe I\n7 1 12\ndirect\n0.800822 0.529814 0.598936 Pr\n0.529814 0.598936 0.800822 Pr\n0.199178 0.470186 0.401064 Pr\n0.470186 0.401064 0.199178 Pr\n0.000000 0.000000 0.000000 Pr\n0.598936 0.800822 0.529814 Pr\n0.401064 0.199178 0.470186 Pr\n0.500000 0.500000 0.500000 Fe\n0.729616 0.184967 0.575621 I\n0.972039 0.891621 0.656672 I\n0.575621 0.729616 0.184967 I\n0.108379 0.343328 0.027961 I\n0.656672 0.972039 0.891621 I\n0.891621 0.656672 0.972039 I\n0.027961 0.108379 0.343328 I\n0.815033 0.424379 0.270384 I\n0.343328 0.027961 0.108379 I\n0.270384 0.815033 0.424379 I\n0.184967 0.575621 0.729616 I\n0.424379 0.270384 0.815033 I\n",
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{
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"structure_string": "Zr1 In1 Ag2\n1.0\n-5.693530 5.886436 8.323940\n5.693530 -5.886436 8.323940\n5.693530 5.886436 -8.323940\nZr In Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 In\n0.000000 0.250538 0.250538 Ag\n0.000000 0.749462 0.749461 Ag\n",
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{
"id": "mp-757365",
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"structure_string": "La2 Ta6 O18\n1.0\n2.797849 8.388601 0.000000\n-2.797849 8.388601 0.000000\n0.000000 5.592291 7.984020\nLa Ta O\n2 6 18\ndirect\n0.332976 0.332976 0.000629 La\n0.667024 0.667024 0.999371 La\n0.584421 0.584421 0.746990 Ta\n0.748801 0.748801 0.262842 Ta\n0.923213 0.923213 0.741043 Ta\n0.076787 0.076787 0.258957 Ta\n0.251199 0.251199 0.737158 Ta\n0.415579 0.415579 0.253010 Ta\n0.575045 0.094452 0.233936 O\n0.665063 0.665063 0.502030 O\n0.500000 0.500000 0.000000 O\n0.424553 0.924570 0.226540 O\n0.094452 0.575045 0.233936 O\n0.250389 0.730638 0.766975 O\n0.269362 0.749611 0.233025 O\n0.924570 0.424553 0.226540 O\n0.730638 0.250389 0.766975 O\n0.000000 0.000000 0.500000 O\n0.075430 0.575447 0.773460 O\n0.174024 0.174024 0.999764 O\n0.825976 0.825976 0.000236 O\n0.749611 0.269362 0.233025 O\n0.905548 0.424955 0.766064 O\n0.575447 0.075430 0.773460 O\n0.424955 0.905548 0.766064 O\n0.334937 0.334937 0.497970 O\n",
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{
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"structure_string": "U2 Br2 O4\n1.0\n2.074350 -10.625053 0.000000\n2.074350 10.625053 0.000000\n0.000000 0.000000 4.009983\nU Br O\n2 2 4\ndirect\n0.925638 0.074362 0.250000 U\n0.074362 0.925638 0.750000 U\n0.822758 0.177242 0.750000 Br\n0.177242 0.822758 0.250000 Br\n0.423736 0.576264 0.250000 O\n0.576264 0.423736 0.750000 O\n0.965479 0.034521 0.750000 O\n0.034521 0.965479 0.250000 O\n",
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],
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},
{
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"structure_string": "Li4 B24 H52 O14\n1.0\n4.686628 -6.081676 0.000000\n4.686628 6.081676 0.000000\n0.000000 0.000000 14.781186\nLi B H O\n4 24 52 14\ndirect\n0.814869 0.090957 0.250000 Li\n0.909043 0.185131 0.750000 Li\n0.185131 0.909043 0.750000 Li\n0.090957 0.814869 0.250000 Li\n0.320391 0.320391 0.984746 B\n0.679609 0.679609 0.015254 B\n0.320391 0.320391 0.515254 B\n0.679609 0.679609 0.484746 B\n0.398669 0.398669 0.094479 B\n0.601331 0.601331 0.905521 B\n0.398669 0.398669 0.405521 B\n0.601331 0.601331 0.594479 B\n0.489743 0.636359 0.089090 B\n0.363641 0.510257 0.910910 B\n0.489743 0.636359 0.410910 B\n0.363641 0.510257 0.589090 B\n0.510257 0.363641 0.910910 B\n0.636359 0.489743 0.089090 B\n0.510257 0.363641 0.589090 B\n0.636359 0.489743 0.410910 B\n0.531731 0.295148 0.024377 B\n0.704852 0.468269 0.975623 B\n0.531731 0.295148 0.475623 B\n0.704852 0.468269 0.524377 B\n0.468269 0.704852 0.975623 B\n0.295148 0.531731 0.024377 B\n0.468269 0.704852 0.524377 B\n0.295148 0.531731 0.475623 B\n0.762372 0.762372 0.197656 H\n0.237628 0.237628 0.802344 H\n0.762372 0.762372 0.302344 H\n0.237628 0.237628 0.697656 H\n0.162218 0.521449 0.197569 H\n0.478551 0.837782 0.802431 H\n0.162218 0.521449 0.302431 H\n0.478551 0.837782 0.697569 H\n0.837782 0.478551 0.802431 H\n0.521449 0.162218 0.197569 H\n0.837782 0.478551 0.697569 H\n0.521449 0.162218 0.302431 H\n0.213640 0.036250 0.393501 H\n0.963750 0.786360 0.606499 H\n0.213640 0.036250 0.106499 H\n0.963750 0.786360 0.893501 H\n0.786360 0.963750 0.606499 H\n0.036250 0.213640 0.393501 H\n0.786360 0.963750 0.893501 H\n0.036250 0.213640 0.106499 H\n0.244141 0.846466 0.406402 H\n0.153534 0.755859 0.593598 H\n0.244141 0.846466 0.093598 H\n0.153534 0.755859 0.906402 H\n0.755859 0.153534 0.593598 H\n0.846466 0.244141 0.406402 H\n0.755859 0.153534 0.906402 H\n0.846466 0.244141 0.093598 H\n0.193047 0.193047 0.973915 H\n0.806953 0.806953 0.026085 H\n0.193047 0.193047 0.526085 H\n0.806953 0.806953 0.473915 H\n0.325244 0.325244 0.161892 H\n0.674756 0.674756 0.838108 H\n0.325244 0.325244 0.338108 H\n0.674756 0.674756 0.661892 H\n0.480100 0.732979 0.151730 H\n0.267021 0.519900 0.848270 H\n0.480100 0.732979 0.348270 H\n0.267021 0.519900 0.651730 H\n0.519900 0.267021 0.848270 H\n0.732979 0.480100 0.151730 H\n0.519900 0.267021 0.651730 H\n0.732979 0.480100 0.348270 H\n0.556600 0.149844 0.041352 H\n0.850156 0.443400 0.958648 H\n0.556600 0.149844 0.458648 H\n0.850156 0.443400 0.541352 H\n0.443400 0.850156 0.958648 H\n0.149844 0.556600 0.041352 H\n0.443400 0.850156 0.541352 H\n0.149844 0.556600 0.458648 H\n0.826800 0.826800 0.250000 O\n0.173200 0.173200 0.750000 O\n0.112597 0.569116 0.250000 O\n0.430884 0.887403 0.750000 O\n0.887403 0.430884 0.750000 O\n0.569116 0.112597 0.250000 O\n0.179950 0.914259 0.368926 O\n0.085741 0.820050 0.631074 O\n0.179950 0.914259 0.131074 O\n0.085741 0.820050 0.868926 O\n0.820050 0.085741 0.631074 O\n0.914259 0.179950 0.368926 O\n0.820050 0.085741 0.868926 O\n0.914259 0.179950 0.131074 O\n",
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"elements": [
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"H",
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],
"chemical_system": "B-H-Li-O",
"density": 1.110764699738879,
"density_atomic": 0.11155905161561315,
"volume": 842.6030755790713,
"volume_molar": 5.39816417653839,
"formula_full": "Li4 B24 H52 O14",
"formula_reduced": "Li2B12H26O7",
"formula_anonymous": "A2B7C12D26",
"energy": -483.31492175,
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"updated_at": "2021-11-28T01:39:02.375000Z",
"spacegroup": 63
},
{
"id": "mp-1263648",
"created_at": "2022-09-04T14:48:18.962801Z",
"structure_string": "Al3 H36 C12 N3 F4\n1.0\n6.074714 -0.000195 -0.015334\n-0.032938 12.809011 12.873857\n-0.021682 0.001194 8.581381\nAl H C N F\n3 36 12 3 4\ndirect\n0.987486 0.998001 0.012944 Al\n0.988079 0.335411 0.007057 Al\n0.015828 0.666525 0.000880 Al\n0.255032 0.070410 0.253731 H\n0.254354 0.403628 0.252430 H\n0.254737 0.262957 0.465025 H\n0.253008 0.596449 0.462389 H\n0.255555 0.070024 0.534979 H\n0.252957 0.736939 0.251624 H\n0.255550 0.263230 0.745208 H\n0.254543 0.929754 0.463098 H\n0.254723 0.403980 0.535826 H\n0.253504 0.596735 0.745934 H\n0.253470 0.736509 0.536349 H\n0.254719 0.929291 0.747867 H\n0.465304 0.000451 0.253309 H\n0.463739 0.999443 0.747108 H\n0.464915 0.332949 0.254569 H\n0.463749 0.333815 0.745579 H\n0.464155 0.666703 0.253449 H\n0.464907 0.666617 0.745842 H\n0.536227 0.164008 0.254600 H\n0.536200 0.169284 0.746697 H\n0.537713 0.499253 0.250605 H\n0.537408 0.501959 0.746389 H\n0.537539 0.831505 0.251972 H\n0.537835 0.834050 0.748513 H\n0.748103 0.094196 0.463179 H\n0.746308 0.093481 0.254347 H\n0.746224 0.239871 0.534723 H\n0.748080 0.239095 0.745766 H\n0.745349 0.428045 0.251922 H\n0.747709 0.428866 0.461026 H\n0.744730 0.573001 0.746246 H\n0.745744 0.760168 0.254838 H\n0.744875 0.760394 0.465064 H\n0.745760 0.573200 0.535385 H\n0.745465 0.905298 0.536141 H\n0.747768 0.904499 0.747738 H\n0.357643 0.000107 0.356351 C\n0.357868 0.999549 0.643062 C\n0.357399 0.333288 0.356684 C\n0.357883 0.333706 0.641810 C\n0.357704 0.666645 0.642796 C\n0.356913 0.666694 0.355823 C\n0.643623 0.095220 0.357011 C\n0.643581 0.238081 0.642655 C\n0.643502 0.429789 0.354662 C\n0.643222 0.571370 0.642847 C\n0.643262 0.762038 0.356750 C\n0.643581 0.903540 0.644161 C\n0.501008 0.333985 0.498775 N\n0.501108 0.999322 0.500789 N\n0.499025 0.666700 0.499555 N\n0.160700 0.225685 0.160101 F\n0.160710 0.107562 0.837380 F\n0.831817 0.666772 0.841991 F\n0.830106 0.666619 0.156449 F\n",
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}
]
}